4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid

C11H19NO5 — CID 118533949

IUPAC4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(CC(C)O)CC(C)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(11(16)17)4-10(15)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,16,17)
InChIKeySFMJHQAWMFBKIL-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.39
Rot. Bonds7

About 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid

4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 118533949) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid
PubChem CID118533949
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N(CC(C)O)CC(C)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(11(16)17)4-10(15)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,16,17)
InChIKeySFMJHQAWMFBKIL-UHFFFAOYSA-N
XLogP-0.39
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid (CID 118533949) is 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N(CC(C)O)CC(C)O)C(=O)O.
What is the InChIKey of 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is SFMJHQAWMFBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(11(16)17)4-10(15)12(5-8(2)13)6-9(3)14/h8-9,13-14H,1,4-6H2,2-3H3,(H,16,17).
What are the key properties of 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid?
4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 245.27 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxypropyl)amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 118533949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).